3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H16Cl2N2O4S — CID 21228050

IUPAC3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)20(32-23(27)26-15-5-3-4-13(10-15)22(29)30)12-16-7-9-19(31-16)17-11-14(24)6-8-18(17)25/h3-12H,2H2,1H3,(H,29,30)/b20-12-,26-23+
InChIKeyROJZWBZLCLAIPP-MUURFWRXSA-N
MW487.36 g/mol
LogP6.58
Rot. Bonds5

About 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21228050) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID21228050
Molecular FormulaC23H16Cl2N2O4S
Molecular Weight487.36 g/mol
Exact Mass486.02
IUPAC Name3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)20(32-23(27)26-15-5-3-4-13(10-15)22(29)30)12-16-7-9-19(31-16)17-11-14(24)6-8-18(17)25/h3-12H,2H2,1H3,(H,29,30)/b20-12-,26-23+
InChIKeyROJZWBZLCLAIPP-MUURFWRXSA-N
XLogP6.58
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765807
4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207969
3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208703
3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 5189928
3-[5-[(E)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6310826
3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772109
3-[[(5E)-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066911
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126242644
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1272506
3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846617
5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126027342
propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5131567

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21228050) is 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ROJZWBZLCLAIPP-MUURFWRXSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)20(32-23(27)26-15-5-3-4-13(10-15)22(29)30)12-16-7-9-19(31-16)17-11-14(24)6-8-18(17)25/h3-12H,2H2,1H3,(H,29,30)/b20-12-,26-23+.
What are the key properties of 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 487.36 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21228050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).